GENERAL INFO

Title: 000212271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14F3N5O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1378.28272739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6271 3.9995 0.1870 8.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.9975 -135.1834 -155.4803 -24.6153 3.4623 -0.6882

JOB |

Energies

Energy Value Units
SCF Done: -1378.28276661 Eh
Zero-point correction 0.293153 Eh
Thermal correction to Energy 0.317067 Eh
Thermal correction to Enthalpy 0.318011 Eh
Thermal correction to Gibbs Free Energy 0.234318 Eh
Sum of electronic and zero-point Energies -1377.989614 Eh
Sum of electronic and thermal Energies -1377.965699 Eh
Sum of electronic and thermal Enthalpies -1377.964755 Eh
Sum of electronic and thermal Free Energies -1378.048448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4072 1.6627 0.8683 8.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.5939 -150.4460 -155.4581 -25.9704 0.1439 2.5099

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